CID 483083

2-[4-[(e)-[6-[[2-[[6-[(e)-[4-(carboxymethyl)phenyl]azo]-5-hydroxy-7-sulfo-2-naphthyl]amino]-2-oxo-acetyl]amino]-1-hydroxy-3-sulfo-2-naphthyl]azo]phenyl]acetic acid

Structural Information

Molecular Formula
C38H28N6O14S2
SMILES
C1=CC(=CC=C1CC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)CC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N6O14S2/c45-31(46)13-19-1-5-23(6-2-19)41-43-33-29(59(53,54)55)17-21-15-25(9-11-27(21)35(33)49)39-37(51)38(52)40-26-10-12-28-22(16-26)18-30(60(56,57)58)34(36(28)50)44-42-24-7-3-20(4-8-24)14-32(47)48/h1-12,15-18,49-50H,13-14H2,(H,39,51)(H,40,52)(H,45,46)(H,47,48)(H,53,54,55)(H,56,57,58)
InChIKey
OKGWKUHXNRZYNH-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[2-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

856.1105 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.11778 279.7
[M+Na]+ 879.09972 289.8
[M-H]- 855.10322 285.2
[M+NH4]+ 874.14432 286.0
[M+K]+ 895.07366 278.9
[M+H-H2O]+ 839.10776 262.5
[M+HCOO]- 901.10870 286.5
[M+CH3COO]- 915.12435 289.0
[M+Na-2H]- 877.08517 308.5
[M]+ 856.10995 323.3
[M]- 856.11105 323.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe